7TBV

Crystal structure of the shikimate kinase + 3-dehydroquinate dehydratase + 3-dehydroshikimate dehydrogenase domains of Aro1 from Candida albicans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	77.682, 89.239, 270.708
Unit cell angles	90.00, 90.28, 90.00

Refinement procedure

Resolution	29.820 - 2.300
R-factor	0.1786
Rwork	0.178
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5swv
RMSD bond length	0.003
RMSD bond angle	0.549
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.154	1.411
Rpim	0.063	0.595
Number of reflections	163233	8117
<I/σ(I)>	13.96	1.41
Completeness [%]	99.0	99.5
Redundancy	6.8	6.5
CC(1/2)	0.993	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1 M sodium formate, 12% PEG3350, 1 mM ATP, 2 mM shikimate-3-phosphate